Quantitative orbital analysis of ab initio SCF=MO computations : Part II. Conformational preferences in H2N---OH and H2N---SH

The results obtained in a quantitative orbital analysis of the ab initio SCF=MO computations performed on hydroxylamine and thiohydroxylamine are described. The analysis is based on the use of fragment localized MOs and the energy effects associated with their interactions are estimated, in the framework of the ab initio SCF—MO computations, using PMO expressions. In particular the factors are analyzed which control the conformational preference in these molecules, and the effect of the sulphur 3d orbitals upon conformational stability is discussed.